# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_190708dyf_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2062681'
loop_
_audit_author_name
_audit_author_address
QDPP
; The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2021-02-12 deposited with the CCDC.	2021-06-04 downloaded from the CCDC.
;
_audit_creation_date             2019-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H78 N2 O6 S2'
_chemical_formula_sum            'C64 H78 N2 O6 S2'
_chemical_formula_weight         1035.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.8786(11)
_cell_length_b                   5.1836(3)
_cell_length_c                   27.5685(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.923(4)
_cell_angle_gamma                90
_cell_volume                     2840.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5190
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.58
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1684 before and 0.0604 after correction. The Ratio of minimum to maximum transmission is 0.7810. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19822
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.037
_diffrn_reflns_theta_min         2.789
_diffrn_ambient_temperature      170.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3144
_reflns_number_total             5234
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5234
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.0946
_refine_ls_restrained_S_all      0.945
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2388
_refine_ls_wR_factor_ref         0.2707
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28-C27 = C29-C28 = C29-C30 = C31-C30 = C32-C31 = C20-C19 = C21-C20 = C21-C22
 = C23-C22 = C24-C23
 1.53 with sigma of 0.02
 C29-C28
 1.53 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C18(H18)
4.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,
 H22B), C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B)
4.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14)
4.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.47531(5) 0.5337(2) 0.64032(5) 0.0570(4) Uani 1 1 d . . . . .
O1 O 0.60391(15) 1.3326(7) 0.54423(12) 0.0630(9) Uani 1 1 d . . . . .
O2 O 0.48011(17) 0.2864(8) 0.73392(14) 0.0774(11) Uani 1 1 d . . . . .
O3 O 0.31056(16) -0.1427(8) 0.64308(14) 0.0724(10) Uani 1 1 d . . . . .
N1 N 0.54349(16) 0.9840(7) 0.57234(14) 0.0524(9) Uani 1 1 d . . . . .
C1 C 0.5616(2) 1.1633(9) 0.53717(18) 0.0558(11) Uani 1 1 d . . . . .
C2 C 0.48004(19) 0.8998(9) 0.50559(17) 0.0519(11) Uani 1 1 d . . . . .
C3 C 0.4923(2) 0.8193(9) 0.55529(17) 0.0523(11) Uani 1 1 d . . . . .
C4 C 0.4599(2) 0.6275(9) 0.58018(17) 0.0539(11) Uani 1 1 d . . . . .
C5 C 0.4074(2) 0.4722(9) 0.55892(18) 0.0572(12) Uani 1 1 d . . . . .
H5 H 0.391609 0.493546 0.526464 0.069 Uiso 1 1 calc R . . . .
C6 C 0.3824(2) 0.2920(10) 0.58948(18) 0.0602(12) Uani 1 1 d . . . . .
H6 H 0.347318 0.176069 0.580468 0.072 Uiso 1 1 calc R . . . .
C7 C 0.4138(2) 0.2932(9) 0.63650(18) 0.0563(12) Uani 1 1 d . . . . .
C8 C 0.4001(2) 0.1357(10) 0.67512(19) 0.0596(12) Uani 1 1 d . . . . .
C9 C 0.4339(2) 0.1438(11) 0.72206(19) 0.0643(13) Uani 1 1 d . . . . .
C10 C 0.4021(2) -0.0578(11) 0.7526(2) 0.0667(13) Uani 1 1 d . . . . .
C11 C 0.4147(3) -0.1254(14) 0.8005(2) 0.0846(17) Uani 1 1 d . . . . .
H11 H 0.447874 -0.037759 0.819437 0.102 Uiso 1 1 calc R . . . .
C12 C 0.3774(3) -0.3250(14) 0.8198(2) 0.0883(18) Uani 1 1 d . . . . .
H12 H 0.385329 -0.375266 0.852517 0.106 Uiso 1 1 calc R . . . .
C13 C 0.3287(3) -0.4532(13) 0.7925(2) 0.0827(18) Uani 1 1 d . . . . .
H13 H 0.303911 -0.589355 0.806821 0.099 Uiso 1 1 calc R . . . .
C14 C 0.3158(2) -0.3862(11) 0.7452(2) 0.0727(15) Uani 1 1 d . . . . .
H14 H 0.282173 -0.473535 0.726663 0.087 Uiso 1 1 calc R . . . .
C15 C 0.3532(2) -0.1873(10) 0.7247(2) 0.0635(13) Uani 1 1 d . . . . .
C16 C 0.3487(2) -0.0741(10) 0.6756(2) 0.0607(12) Uani 1 1 d . . . . .
C17 C 0.5772(2) 0.9885(9) 0.61984(17) 0.0566(11) Uani 1 1 d . . . . .
H17A H 0.543621 0.949867 0.644935 0.068 Uiso 1 1 calc R . . . .
H17B H 0.594247 1.165270 0.625948 0.068 Uiso 1 1 calc R . . . .
C18 C 0.6363(2) 0.7979(10) 0.62575(19) 0.0652(13) Uani 1 1 d . . . . .
H18 H 0.618045 0.618356 0.623890 0.078 Uiso 1 1 calc R . . . .
C19 C 0.6876(2) 0.8317(11) 0.5859(3) 0.0863(18) Uani 1 1 d D U . . .
H19A H 0.663713 0.823919 0.554162 0.104 Uiso 1 1 calc R . . . .
H19B H 0.707697 1.005674 0.589046 0.104 Uiso 1 1 calc R . . . .
C20 C 0.7432(3) 0.6366(15) 0.5860(3) 0.113(2) Uani 1 1 d D U . . .
H20A H 0.766120 0.641986 0.618175 0.136 Uiso 1 1 calc R . . . .
H20B H 0.722832 0.463221 0.582400 0.136 Uiso 1 1 calc R . . . .
C21 C 0.7942(5) 0.667(3) 0.5487(4) 0.176(3) Uani 1 1 d D U . . .
H21A H 0.807223 0.850828 0.546535 0.211 Uiso 1 1 calc R . . . .
H21B H 0.834731 0.566631 0.558035 0.211 Uiso 1 1 calc R . . . .
C22 C 0.7707(6) 0.583(3) 0.5035(5) 0.208(4) Uani 1 1 d D U . . .
H22A H 0.743950 0.721436 0.487498 0.250 Uiso 1 1 calc R . . . .
H22B H 0.741514 0.430142 0.507264 0.250 Uiso 1 1 calc R . . . .
C23 C 0.8363(7) 0.511(4) 0.4705(6) 0.249(5) Uani 1 1 d D U . . .
H23A H 0.861407 0.669290 0.462427 0.298 Uiso 1 1 calc R . . . .
H23B H 0.866788 0.394241 0.488940 0.298 Uiso 1 1 calc R . . . .
C24 C 0.8132(9) 0.385(4) 0.4264(6) 0.292(7) Uani 1 1 d D U . . .
H24A H 0.785836 0.505305 0.407089 0.439 Uiso 1 1 calc GR . . . .
H24B H 0.786033 0.233523 0.434628 0.439 Uiso 1 1 calc GR . . . .
H24C H 0.852072 0.329785 0.407552 0.439 Uiso 1 1 calc GR . . . .
C25 C 0.6688(3) 0.8368(16) 0.6758(3) 0.103(2) Uani 1 1 d . U . . .
H25A H 0.709267 0.725859 0.677974 0.124 Uiso 1 1 calc R . . . .
H25B H 0.684166 1.018030 0.678153 0.124 Uiso 1 1 calc R . . . .
C26 C 0.6274(4) 0.783(2) 0.7174(3) 0.131(3) Uani 1 1 d . U . . .
H26A H 0.609664 0.604688 0.714481 0.157 Uiso 1 1 calc R . . . .
H26B H 0.588534 0.901963 0.716969 0.157 Uiso 1 1 calc R . . . .
C27 C 0.6643(5) 0.809(3) 0.7650(3) 0.172(3) Uani 1 1 d D U . . .
H27A H 0.688728 0.975396 0.765965 0.207 Uiso 1 1 calc R . . . .
H27B H 0.697790 0.668307 0.768439 0.207 Uiso 1 1 calc R . . . .
C28 C 0.6152(7) 0.797(3) 0.8065(5) 0.230(4) Uani 1 1 d D U . . .
H28A H 0.633375 0.895876 0.834501 0.277 Uiso 1 1 calc R . . . .
H28B H 0.571911 0.875696 0.796320 0.277 Uiso 1 1 calc R . . . .
C29 C 0.6037(9) 0.519(3) 0.8215(6) 0.268(5) Uani 1 1 d D U . . .
H29A H 0.645322 0.413586 0.821711 0.322 Uiso 1 1 calc R . . . .
H29B H 0.567715 0.432347 0.802300 0.322 Uiso 1 1 calc R . . . .
C30 C 0.5808(10) 0.601(4) 0.8740(6) 0.287(6) Uani 1 1 d D U . . .
H30A H 0.619922 0.624869 0.896275 0.345 Uiso 1 1 calc R . . . .
H30B H 0.553696 0.760746 0.873124 0.345 Uiso 1 1 calc R . . . .
C31 C 0.5399(10) 0.375(4) 0.8881(7) 0.307(7) Uani 1 1 d D U . . .
H31A H 0.569412 0.223030 0.883890 0.369 Uiso 1 1 calc R . . . .
H31B H 0.504119 0.360233 0.862842 0.369 Uiso 1 1 calc R . . . .
C32 C 0.5017(11) 0.328(5) 0.9405(6) 0.357(9) Uani 1 1 d D U . . .
H32A H 0.453304 0.305925 0.934508 0.535 Uiso 1 1 calc GR . . . .
H32B H 0.509183 0.478382 0.961523 0.535 Uiso 1 1 calc GR . . . .
H32C H 0.520004 0.173799 0.956259 0.535 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.750(5) . ?
S1 C7 1.749(5) . ?
O1 C1 1.229(5) . ?
O2 C9 1.220(6) . ?
O3 C16 1.219(6) . ?
N1 C1 1.394(6) . ?
N1 C3 1.404(5) . ?
N1 C17 1.462(6) . ?
C1 C2 1.466(6) 3_676 ?
C2 C2 1.346(9) 3_676 ?
C2 C3 1.449(6) . ?
C3 C4 1.374(6) . ?
C4 C5 1.436(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.358(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.430(7) . ?
C7 C8 1.373(7) . ?
C8 C9 1.449(7) . ?
C8 C16 1.491(7) . ?
C9 C10 1.489(7) . ?
C10 C11 1.385(8) . ?
C10 C15 1.401(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.371(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(7) . ?
C15 C16 1.476(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.541(6) . ?
C18 H18 1.0000 . ?
C18 C19 1.520(8) . ?
C18 C25 1.527(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.498(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.465(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.393(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.646(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.448(13) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.449(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.500(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.518(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.518(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.583(15) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.481(17) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.659(14) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 S1 C4 91.7(2) . . ?
C1 N1 C3 111.5(4) . . ?
C1 N1 C17 119.5(4) . . ?
C3 N1 C17 129.0(4) . . ?
O1 C1 N1 123.3(4) . . ?
O1 C1 C2 131.5(5) . 3_676 ?
N1 C1 C2 105.2(4) . 3_676 ?
C2 C2 C1 108.4(5) 3_676 3_676 ?
C2 C2 C3 110.4(5) 3_676 . ?
C3 C2 C1 141.3(4) . 3_676 ?
N1 C3 C2 104.6(4) . . ?
C4 C3 N1 128.0(4) . . ?
C4 C3 C2 127.4(4) . . ?
C3 C4 S1 126.7(4) . . ?
C3 C4 C5 123.1(4) . . ?
C5 C4 S1 110.2(4) . . ?
C4 C5 H5 123.1 . . ?
C6 C5 C4 113.8(5) . . ?
C6 C5 H5 123.1 . . ?
C5 C6 H6 123.2 . . ?
C5 C6 C7 113.6(4) . . ?
C7 C6 H6 123.2 . . ?
C6 C7 S1 110.6(4) . . ?
C8 C7 S1 121.7(4) . . ?
C8 C7 C6 127.7(4) . . ?
C7 C8 C9 125.5(4) . . ?
C7 C8 C16 125.9(5) . . ?
C9 C8 C16 108.7(4) . . ?
O2 C9 C8 126.4(5) . . ?
O2 C9 C10 126.8(5) . . ?
C8 C9 C10 106.8(4) . . ?
C11 C10 C9 130.1(5) . . ?
C11 C10 C15 121.0(5) . . ?
C15 C10 C9 108.9(5) . . ?
C10 C11 H11 121.1 . . ?
C12 C11 C10 117.7(6) . . ?
C12 C11 H11 121.1 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.6(6) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.9(6) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.7(6) . . ?
C15 C14 H14 120.6 . . ?
C10 C15 C16 110.1(5) . . ?
C14 C15 C10 120.1(5) . . ?
C14 C15 C16 129.8(5) . . ?
O3 C16 C8 128.6(5) . . ?
O3 C16 C15 125.9(5) . . ?
C15 C16 C8 105.5(4) . . ?
N1 C17 H17A 108.5 . . ?
N1 C17 H17B 108.5 . . ?
N1 C17 C18 115.0(4) . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C17 C18 H18 108.5 . . ?
C19 C18 C17 111.6(4) . . ?
C19 C18 H18 108.5 . . ?
C19 C18 C25 111.0(5) . . ?
C25 C18 C17 108.8(5) . . ?
C25 C18 H18 108.5 . . ?
C18 C19 H19A 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 C18 115.1(6) . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C19 C20 H20A 108.2 . . ?
C19 C20 H20B 108.2 . . ?
H20A C20 H20B 107.3 . . ?
C21 C20 C19 116.4(8) . . ?
C21 C20 H20A 108.2 . . ?
C21 C20 H20B 108.2 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 C20 111.7(9) . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C21 C22 H22A 110.1 . . ?
C21 C22 H22B 110.1 . . ?
C21 C22 C23 108.0(10) . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
C22 C23 H23A 109.9 . . ?
C22 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 C22 108.9(13) . . ?
C24 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C25 H25A 108.1 . . ?
C18 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
C26 C25 C18 116.8(6) . . ?
C26 C25 H25A 108.1 . . ?
C26 C25 H25B 108.1 . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
C25 C26 C27 113.5(8) . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
C26 C27 C28 110.2(10) . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 C27 110.2(14) . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C28 C29 H29A 113.2 . . ?
C28 C29 H29B 113.2 . . ?
C28 C29 C30 92.3(13) . . ?
H29A C29 H29B 110.6 . . ?
C30 C29 H29A 113.2 . . ?
C30 C29 H29B 113.2 . . ?
C29 C30 H30A 111.5 . . ?
C29 C30 H30B 111.5 . . ?
H30A C30 H30B 109.3 . . ?
C31 C30 C29 101.2(16) . . ?
C31 C30 H30A 111.5 . . ?
C31 C30 H30B 111.5 . . ?
C30 C31 H31A 105.5 . . ?
C30 C31 H31B 105.5 . . ?
C30 C31 C32 127(2) . . ?
H31A C31 H31B 106.1 . . ?
C32 C31 H31A 105.5 . . ?
C32 C31 H31B 105.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
